Crystallography Open Database

Information card for entry 4329339

Preview

Coordinates	4329339.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(3-methyl-4H-1,2,4-triazol-4-yl)benzoic acid
Formula	C10 H9 N3 O2
Calculated formula	C10 H9 N3 O2
SMILES	C(=O)(c1ccc(cc1)n1c(C)nnc1)O
Title of publication	Solid-State Syntheses of Coordination Polymers by Thermal Conversion of Molecular Building Blocks and Polymeric Precursors
Authors of publication	Daniel Lässig; Jörg Lincke; Renata Gerhardt; Harald Krautscheid
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6180 - 6189
a	10.6417 ± 0.0008 Å
b	21.0934 ± 0.0019 Å
c	17.095 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3837.3 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.887
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179396 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/93.	4329339.cif
78388	2013-04-02	cif/ Adding structures of 4329339 via cif-deposit CGI script.	4329339.cif